DISODIUM P-[4,5-DIHYDRO-5-IMINO-4-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-1H-PYRAZOL-1-YL]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key TWSPAFSLXUXXNH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2C(=N)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)[O-])=C1
InChI
InChI=1/C19H21N5O10S3.2Na/c1-12-18(19(20)24(23-12)13-3-5-14(6-4-13)36(27,28)29)22-21-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32;;/h3-8,11,18,20H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21N5O10S3
Molecular Weight 619.01
AlogP -4.82
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 231.17
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 97403-76-4
NORMAN SUSDAT
PubChem 11971417
CONTENTS